Molecular integrals for slater type orbitals using coulomb sturmians

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James Emil Avery, John Scales Avery

The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.
Original languageEnglish
JournalJournal of Mathematical Chemistry
Volume52
Issue number1
Pages (from-to)301-312
Number of pages12
ISSN0259-9791
DOIs
Publication statusPublished - 12 Jan 2014

ID: 65372547